(3S,4S)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 388166
• Molecular Formular: C16H21NO6S
• Molecular Mass: 355.40604
• Monoisotopic Mass: 355.1089584
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)c1c2c(OCCO2)ccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)c1cccc2c1OCCO2)C
• InChI: InChI=1S/C16H21NO6S/c1-10(2)11-8-17(9-12(11)16(18)19)24(20,21)14-5-3-4-13-15(14)23-7-6-22-13/h3-5,10-12H,6-9H2,1-2H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: FWGNNACZCBOVMB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxine-5-sulfonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4018629
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.66502124
• LogD (pH = 7.4): -1.9816728
• Log P: 1.4207712
• Molar Refractivity: 86.2148 cm^3
• Polarizability: 34.547943 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.64
• LOG S: -3.65
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3